(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C66H90I2N18O19 — CID 87919508

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 87919508) has the molecular formula C66H90I2N18O19 and a molecular weight of 1693.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 87919508
• Molecular Formula: C66H90I2N18O19
• Molecular Weight: 1693.36 g/mol
• Exact Mass: 1692.47
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(I)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NI)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C66H90I2N18O19/c1-34(2)21-42(58(96)82-48(31-88)61(99)79-43(24-39-27-70-32-73-39)56(94)72-29-52(90)76-47(30-87)60(98)75-36(5)55(93)77-41(18-19-51(69)89)57(95)83-54(35(3)4)66(104)105)78-59(97)44(26-53(91)92)80-63(101)50(23-38-15-10-7-11-16-38)86(68)65(103)45(25-40-28-71-33-74-40)81-62(100)49-17-12-20-85(49)64(102)46(84-67)22-37-13-8-6-9-14-37/h6-11,13-16,27-28,32-36,41-50,54,84,87-88H,12,17-26,29-31H2,1-5H3,(H2,69,89)(H,70,73)(H,71,74)(H,72,94)(H,75,98)(H,76,90)(H,77,93)(H,78,97)(H,79,99)(H,80,101)(H,81,100)(H,82,96)(H,83,95)(H,91,92)(H,104,105)/t36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
• InChIKey: DBMGCSGJZQIDQE-ANHAHXERSA-N
• XLogP: -3.74
• TPSA: 559.16 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.36
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 87919508) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(I)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NI)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is DBMGCSGJZQIDQE-ANHAHXERSA-N. The full InChI is InChI=1S/C66H90I2N18O19/c1-34(2)21-42(58(96)82-48(31-88)61(99)79-43(24-39-27-70-32-73-39)56(94)72-29-52(90)76-47(30-87)60(98)75-36(5)55(93)77-41(18-19-51(69)89)57(95)83-54(35(3)4)66(104)105)78-59(97)44(26-53(91)92)80-63(101)50(23-38-15-10-7-11-16-38)86(68)65(103)45(25-40-28-71-33-74-40)81-62(100)49-17-12-20-85(49)64(102)46(84-67)22-37-13-8-6-9-14-37/h6-11,13-16,27-28,32-36,41-50,54,84,87-88H,12,17-26,29-31H2,1-5H3,(H2,69,89)(H,70,73)(H,71,74)(H,72,94)(H,75,98)(H,76,90)(H,77,93)(H,78,97)(H,79,99)(H,80,101)(H,81,100)(H,82,96)(H,83,95)(H,91,92)(H,104,105)/t36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1693.36 g/mol, XLogP of -3.74, 43 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-2-(iodoamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-iodoamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87919508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).